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Dy12Ho6Mg

Alexandria ALEX

Alex-ID: agm006115097 · Space group: R-3m (#166)

Basic Information

Formula
Dy12Ho6Mg
Alex-ID
agm006115097
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
610.47
ų
Cell a
8.5599
Å
Cell b
8.5599
Å
Cell c
8.5599
Å
α angle
97.31
°
β angle
97.31
°
γ angle
97.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Ho6Mg
Dy
12.00 · 63.2%
Ho
6.00 · 31.6%
Mg
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
0.1425
eV/atom
Corrected total energy
-81.6035
eV
Raw total energy
-81.6035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.7063
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

DyHoMg Dy5Ho Dy2Ho7

Computed at

2023-08-26 00:00:15.269392

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006115097).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006115097
data_agm006115097
_cell_length_a     8.55989
_cell_length_b     8.55989
_cell_length_c     8.55989
_cell_angle_alpha  97.30699
_cell_angle_beta   97.30699
_cell_angle_gamma  97.30698
_cell_volume       610.46567
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.58717 0.16721 0.58710 1.00000
  Dy2 Dy 0.16721 0.58710 0.58717 1.00000
  Dy3 Dy 0.58710 0.58717 0.16721 1.00000
  Dy4 Dy 0.41283 0.83279 0.41290 1.00000
  Dy5 Dy 0.83279 0.41290 0.41283 1.00000
  Dy6 Dy 0.41290 0.41283 0.83279 1.00000
  Dy7 Dy 0.26168 0.00036 0.73828 1.00000
  Dy8 Dy 0.26172 0.73832 0.99964 1.00000
  Dy9 Dy 0.99964 0.26172 0.73832 1.00000
  Dy10 Dy 0.73832 0.99964 0.26172 1.00000
  Dy11 Dy 0.73828 0.26168 0.00036 1.00000
  Dy12 Dy 0.00036 0.73828 0.26168 1.00000
  Ho1 Ho 0.13606 0.13670 0.40817 1.00000
  Ho2 Ho 0.86330 0.59183 0.86394 1.00000
  Ho3 Ho 0.59183 0.86394 0.86330 1.00000
  Ho4 Ho 0.86394 0.86330 0.59183 1.00000
  Ho5 Ho 0.13670 0.40817 0.13606 1.00000
  Ho6 Ho 0.40817 0.13606 0.13670 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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